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Public Member Functions | Private Attributes | List of all members
core::chemical::orbitals::OrbitalTypeSet Class Reference

#include <OrbitalTypeSet.hh>

Inheritance diagram for core::chemical::orbitals::OrbitalTypeSet:
Inheritance graph
[legend]

Public Member Functions

 ~OrbitalTypeSet () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 OrbitalTypeSet (std::string const &directory, std::string const &name="")
 
std::string const & name () const
 What the ChemicalManager knows this as, if relevant. More...
 
void read_file (std::string const &filename)
 
OrbitalType const & operator[] (core::Size const index) const
 [ ] operator, simulating vector index behavior More...
 
int orbital_type_index (std::string const &orbital_type_name) const
 lookup the orbital type by the orbital type name string More...
 
int orbital_type_index (std::string &orbital_type_name) const
 lookup the orbital type by the orbital type name string More...
 

Private Attributes

std::string name_
 What the ChemicalManager knows this as, if relevant. More...
 
std::map< std::string, int > orbital_type_index_
 lookup map: get orbital_type_index by orbital_type_name More...
 
std::string directory_
 Save the directory name for future use. More...
 
utility::vector1< OrbitalTypeOPorbitals_
 a collection of OrbitalTypes, More...
 

Constructor & Destructor Documentation

core::chemical::orbitals::OrbitalTypeSet::~OrbitalTypeSet ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::chemical::orbitals::OrbitalTypeSet::OrbitalTypeSet ( std::string const &  directory,
std::string const &  name = "" 
)

References read_file().

Member Function Documentation

std::string const& core::chemical::orbitals::OrbitalTypeSet::name ( ) const
inline

What the ChemicalManager knows this as, if relevant.

References name_.

OrbitalType const& core::chemical::orbitals::OrbitalTypeSet::operator[] ( core::Size const  index) const
inline

[ ] operator, simulating vector index behavior

look up an OrbitalTypeSet by 1-based indexing

References orbitals_.

int core::chemical::orbitals::OrbitalTypeSet::orbital_type_index ( std::string const &  orbital_type_name) const

lookup the orbital type by the orbital type name string

References orbital_type_index_.

int core::chemical::orbitals::OrbitalTypeSet::orbital_type_index ( std::string &  orbital_type_name) const

lookup the orbital type by the orbital type name string

References orbital_type_index_.

void core::chemical::orbitals::OrbitalTypeSet::read_file ( std::string const &  filename)

Member Data Documentation

std::string core::chemical::orbitals::OrbitalTypeSet::directory_
private

Save the directory name for future use.

std::string core::chemical::orbitals::OrbitalTypeSet::name_
private

What the ChemicalManager knows this as, if relevant.

Referenced by name().

std::map< std::string, int > core::chemical::orbitals::OrbitalTypeSet::orbital_type_index_
private

lookup map: get orbital_type_index by orbital_type_name

Referenced by orbital_type_index(), and read_file().

utility::vector1< OrbitalTypeOP > core::chemical::orbitals::OrbitalTypeSet::orbitals_
private

a collection of OrbitalTypes,

OrbitalType has data of atom properties, and it can be looked up by orbital_type_index.

Referenced by operator[](), and read_file().


The documentation for this class was generated from the following files: